ID: ALA5281457

Max Phase: Preclinical

Molecular Formula: C17H17BrN4O3S

Molecular Weight: 437.32

Representations

Canonical SMILES:  CC(C)Nc1nc2nc(-c3ccc(S(C)(=O)=O)cc3)[nH]c(=O)c2cc1Br

Standard InChI:  InChI=1S/C17H17BrN4O3S/c1-9(2)19-16-13(18)8-12-15(21-16)20-14(22-17(12)23)10-4-6-11(7-5-10)26(3,24)25/h4-9H,1-3H3,(H2,19,20,21,22,23)

Standard InChI Key:  CUWNRCVJEWZEQJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 437.32

Molecular Weight (Monoisotopic): 436.0205

AlogP: 2.97

#Rotatable Bonds: 4

Polar Surface Area: 104.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.01

CX Basic pKa: 0.72

CX LogP: 2.45

CX LogD: 2.37

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.65

Np Likeness Score: -1.20

References

1. Yu Y, Huang J, He H, Han J, Ye G, Xu T, Sun X, Chen X, Ren X, Li C, Li H, Huang W, Liu Y, Wang X, Gao Y, Cheng N, Guo N, Chen X, Feng J, Hua Y, Liu C, Zhu G, Xie Z, Yao L, Zhong W, Chen X, Liu W, Li H..  (2023)  Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design.,  14  (3): [PMID:36923916] [10.1021/acsmedchemlett.2c00515]

Source

Source(1):

• Scientific Literature